1-Nitrobutane

HCID 12302

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 52006-62-9
Standard SMILES: CCCC[N+](=O)[O-]
InChIKey: NALZTFARIYUCBY-UHFFFAOYSA-N
Molecular formula: C4H9NO2
Average molar mass: 103.12 g/mol
Monoisotopic mass: 103.06332853

Overview

1-nitrobutane is a colorless liquid. (NTP, 1992)

Names & identifiers

Preferred name: 1-Nitrobutane
IUPAC: 1-nitrobutane
English name: 1-Nitrobutane
Molecular formula: C4H9NO2
Molecular weight: 103.12

Names & synonyms

1-NITROBUTANE627-05-4Butane, 1-nitro-CCRIS 30891-nitro-butaneNSC 3648EINECS 210-980-3BRN 1743017DTXSID8020967UNII-7R02589S2GAI3-001077R02589S2G

Show more names

4-01-00-00277 (Beilstein Handbook Reference)NSC-3648MFCD00007409nitrobutaneNSC36481-Nitrobutane, 98%NITROBUTANE, 1-n-C4H9NO2

Database identifiers

CAS: 52006-62-9、627-05-4
PubChem CID: 12302
DTXSID: DTXSID8020967
ChEMBL: CHEMBL1448549
ChEBI: CHEBI:138425
UNII: 7R02589S2G
EC Number: 210-980-3
Nikkaji: J1.695K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 57.2

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic

SpringerMaterials PropertiesBoiling point

Density0.971 (NTP, 1992) - Less dense than water; will float

SolubilitySlightly soluble (NTP, 1992)

Boiling Point307 °F at 760 mmHg (NTP, 1992)

Vapor Pressure3.79 [mmHg]

Physicochemical properties

Specific Heat Capacity: 1.12 J/ · Cp(gas): 1.12 J/(g·K), at 25℃
FDA UNII: 7 R02589S2G · 7R02589S2G

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

DOT LabelFlammable Liquid

Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Hazards SummaryHighly flammable; [CAMEO] May cause irritation; [MSDSonline] See Nitroethane.

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Reactivity AlertsHighly Flammable

Safety & protection

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

First Aid · 1 item

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Personal Protective Equipment (PPE) · 1 item

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Chemistry & industry

Applications

Uses1-Nitrobutane is used in method for preparing amine by reducing nitro compound with pinacolborane under catalysis of cyclic (alkyl) (amino) carbene chromium complex.